2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C58H63F3N10O7 — CID 130425624

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OC[C@@H](C)O)c(N2CCOC(CN3CCC(Oc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)c1
InChIInChI=1S/C58H63F3N10O7/c1-36-9-10-44(67-54(74)40-11-14-63-52(26-40)57(4,5)35-62)27-48(36)41-24-50(55(65-29-41)77-34-37(2)72)71-19-22-76-47(33-71)32-69-15-12-46(13-16-69)78-56-51(70-17-20-75-21-18-70)25-42(30-66-56)49-28-45(31-64-38(49)3)68-53(73)39-7-6-8-43(23-39)58(59,60)61/h6-11,14,23-31,37,46-47,72H,12-13,15-22,32-34H2,1-5H3,(H,67,74)(H,68,73)/t37-,47?/m1/s1
InChIKeyRFXRMQYJENDADW-URCBTILTSA-N
MW1069.20 g/mol
LogP8.89
Rot. Bonds16

About 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 130425624) has the molecular formula C58H63F3N10O7 and a molecular weight of 1069.20 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID130425624
Molecular FormulaC58H63F3N10O7
Molecular Weight1069.20 g/mol
Exact Mass1068.48
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OC[C@@H](C)O)c(N2CCOC(CN3CCC(Oc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)c1
InChIInChI=1S/C58H63F3N10O7/c1-36-9-10-44(67-54(74)40-11-14-63-52(26-40)57(4,5)35-62)27-48(36)41-24-50(55(65-29-41)77-34-37(2)72)71-19-22-76-47(33-71)32-69-15-12-46(13-16-69)78-56-51(70-17-20-75-21-18-70)25-42(30-66-56)49-28-45(31-64-38(49)3)68-53(73)39-7-6-8-43(23-39)58(59,60)61/h6-11,14,23-31,37,46-47,72H,12-13,15-22,32-34H2,1-5H3,(H,67,74)(H,68,73)/t37-,47?/m1/s1
InChIKeyRFXRMQYJENDADW-URCBTILTSA-N
XLogP8.89
TPSA200.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.20
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 130425624) is 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(OC[C@@H](C)O)c(N2CCOC(CN3CCC(Oc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is RFXRMQYJENDADW-URCBTILTSA-N. The full InChI is InChI=1S/C58H63F3N10O7/c1-36-9-10-44(67-54(74)40-11-14-63-52(26-40)57(4,5)35-62)27-48(36)41-24-50(55(65-29-41)77-34-37(2)72)71-19-22-76-47(33-71)32-69-15-12-46(13-16-69)78-56-51(70-17-20-75-21-18-70)25-42(30-66-56)49-28-45(31-64-38(49)3)68-53(73)39-7-6-8-43(23-39)58(59,60)61/h6-11,14,23-31,37,46-47,72H,12-13,15-22,32-34H2,1-5H3,(H,67,74)(H,68,73)/t37-,47?/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 1069.20 g/mol, XLogP of 8.89, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).