2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide

C57H71F2N9O4 — CID 177354655

IUPAC2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(F)c(C6=CCN(C/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21
InChIInChI=1S/C57H71F2N9O4/c1-7-8-52(55(70)63-36-69)68-51-11-9-42(28-48(51)57(18-19-57)40(5)72-68)34-65-25-26-67(38(3)33-65)35-41-14-23-66(24-15-41)56(71)45-29-49(58)54(50(59)30-45)43-16-21-64(22-17-43)32-37(2)27-47-39(4)61-20-13-46(47)44-10-12-53(60-6)62-31-44/h9-13,16,20,27-31,36,38,40-41,52H,7-8,14-15,17-19,21-26,32-35H2,1-6H3,(H,60,62)(H,63,69,70)/b37-27+
InChIKeyGTWCRUCQFMHPIO-NXEFEZKASA-N
MW984.25 g/mol
LogP8.64
Rot. Bonds16

About 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide

2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide (PubChem CID 177354655) has the molecular formula C57H71F2N9O4 and a molecular weight of 984.25 g/mol. Its IUPAC name is 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide
PubChem CID177354655
Molecular FormulaC57H71F2N9O4
Molecular Weight984.25 g/mol
Exact Mass983.56
IUPAC Name2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(F)c(C6=CCN(C/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21
InChIInChI=1S/C57H71F2N9O4/c1-7-8-52(55(70)63-36-69)68-51-11-9-42(28-48(51)57(18-19-57)40(5)72-68)34-65-25-26-67(38(3)33-65)35-41-14-23-66(24-15-41)56(71)45-29-49(58)54(50(59)30-45)43-16-21-64(22-17-43)32-37(2)27-47-39(4)61-20-13-46(47)44-10-12-53(60-6)62-31-44/h9-13,16,20,27-31,36,38,40-41,52H,7-8,14-15,17-19,21-26,32-35H2,1-6H3,(H,60,62)(H,63,69,70)/b37-27+
InChIKeyGTWCRUCQFMHPIO-NXEFEZKASA-N
XLogP8.64
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.25
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide?
The IUPAC name of 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide (CID 177354655) is 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide?
The canonical SMILES for 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(F)c(C6=CCN(C/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21.
What is the InChIKey of 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide?
The InChIKey is GTWCRUCQFMHPIO-NXEFEZKASA-N. The full InChI is InChI=1S/C57H71F2N9O4/c1-7-8-52(55(70)63-36-69)68-51-11-9-42(28-48(51)57(18-19-57)40(5)72-68)34-65-25-26-67(38(3)33-65)35-41-14-23-66(24-15-41)56(71)45-29-49(58)54(50(59)30-45)43-16-21-64(22-17-43)32-37(2)27-47-39(4)61-20-13-46(47)44-10-12-53(60-6)62-31-44/h9-13,16,20,27-31,36,38,40-41,52H,7-8,14-15,17-19,21-26,32-35H2,1-6H3,(H,60,62)(H,63,69,70)/b37-27+.
What are the key properties of 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide?
2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide has a molecular weight of 984.25 g/mol, XLogP of 8.64, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[1-[3,5-difluoro-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]-N-formylpentanamide is sourced from PubChem (CID 177354655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).