3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide

C30H44ClF2N9O4S — CID 58830137

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2N2CC[C@@H](O)C2)CC1
InChIInChI=1S/C30H44ClF2N9O4S/c1-3-20-17-41(29-27(31)37-25(28(34)38-29)30(44)35-9-10-36-47(2,45)46)14-15-42(20)21-6-11-39(12-7-21)16-19-4-5-23(32)24(33)26(19)40-13-8-22(43)18-40/h4-5,20-22,36,43H,3,6-18H2,1-2H3,(H2,34,38)(H,35,44)/t20-,22+/m0/s1
InChIKeyIEWLMSUSUFSPRB-RBBKRZOGSA-N
MW700.26 g/mol
LogP1.41
Rot. Bonds11

About 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide (PubChem CID 58830137) has the molecular formula C30H44ClF2N9O4S and a molecular weight of 700.26 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide
PubChem CID58830137
Molecular FormulaC30H44ClF2N9O4S
Molecular Weight700.26 g/mol
Exact Mass699.29
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2N2CC[C@@H](O)C2)CC1
InChIInChI=1S/C30H44ClF2N9O4S/c1-3-20-17-41(29-27(31)37-25(28(34)38-29)30(44)35-9-10-36-47(2,45)46)14-15-42(20)21-6-11-39(12-7-21)16-19-4-5-23(32)24(33)26(19)40-13-8-22(43)18-40/h4-5,20-22,36,43H,3,6-18H2,1-2H3,(H2,34,38)(H,35,44)/t20-,22+/m0/s1
InChIKeyIEWLMSUSUFSPRB-RBBKRZOGSA-N
XLogP1.41
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide (CID 58830137) is 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2N2CC[C@@H](O)C2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?
The InChIKey is IEWLMSUSUFSPRB-RBBKRZOGSA-N. The full InChI is InChI=1S/C30H44ClF2N9O4S/c1-3-20-17-41(29-27(31)37-25(28(34)38-29)30(44)35-9-10-36-47(2,45)46)14-15-42(20)21-6-11-39(12-7-21)16-19-4-5-23(32)24(33)26(19)40-13-8-22(43)18-40/h4-5,20-22,36,43H,3,6-18H2,1-2H3,(H2,34,38)(H,35,44)/t20-,22+/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide has a molecular weight of 700.26 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[3,4-difluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).