N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016595) has the molecular formula C61H76F4N12O8S and a molecular weight of 1213.41 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID	166016595
Molecular Formula	C61H76F4N12O8S
Molecular Weight	1213.41 g/mol
Exact Mass	1212.56
IUPAC Name	N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILES	Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(C)(C)C)NC(=O)CCCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)cc1
InChI	InChI=1S/C61H76F4N12O8S/c1-36-32-76(33-37(2)73(36)7)49-27-46(62)43(25-47(49)72-57(83)44-31-68-54(81)26-45(44)61(63,64)65)41-15-16-51(67-30-41)74-20-22-75(23-21-74)55(82)18-17-52(79)66-19-9-8-10-53(80)71-48(28-60(4,5)6)59(85)77-34-42(78)24-50(77)58(84)69-29-39-11-13-40(14-12-39)56-38(3)70-35-86-56/h11-16,25-27,30-31,35-37,42,48,50,78H,8-10,17-24,28-29,32-34H2,1-7H3,(H,66,79)(H,68,81)(H,69,84)(H,71,80)(H,72,83)/t36-,37+,42-,48?,50+/m1/s1
InChIKey	PPDKMGBKBXQVOM-IIGTUMJBSA-N
XLogP	6.72
TPSA	245.61 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.41
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016595) is N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(C)(C)C)NC(=O)CCCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)cc1.

What is the InChIKey of N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is PPDKMGBKBXQVOM-IIGTUMJBSA-N. The full InChI is InChI=1S/C61H76F4N12O8S/c1-36-32-76(33-37(2)73(36)7)49-27-46(62)43(25-47(49)72-57(83)44-31-68-54(81)26-45(44)61(63,64)65)41-15-16-51(67-30-41)74-20-22-75(23-21-74)55(82)18-17-52(79)66-19-9-8-10-53(80)71-48(28-60(4,5)6)59(85)77-34-42(78)24-50(77)58(84)69-29-39-11-13-40(14-12-39)56-38(3)70-35-86-56/h11-16,25-27,30-31,35-37,42,48,50,78H,8-10,17-24,28-29,32-34H2,1-7H3,(H,66,79)(H,68,81)(H,69,84)(H,71,80)(H,72,83)/t36-,37+,42-,48?,50+/m1/s1.

What are the key properties of N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

Where does this data come from?

All data for N-[4-fluoro-5-[6-[4-[4-[[5-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).