trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C31H33ClF2N6O5S — CID 176863744

IUPACtrans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cc2cnc(N[C@@H]3CC[C@@H](C(=O)NCCOC)C3)nc12
InChIInChI=1S/C31H33ClF2N6O5S/c1-4-17-11-19(12-20-15-37-31(39-28(17)20)38-22-6-5-18(13-22)29(41)35-9-10-44-2)26-23(33)7-8-24(27(26)34)40-46(42,43)25-14-21(32)16-36-30(25)45-3/h7-8,11-12,14-16,18,22,40H,4-6,9-10,13H2,1-3H3,(H,35,41)(H,37,38,39)/t18-,22-/m1/s1
InChIKeyWRQPSWJVNQPPLV-XMSQKQJNSA-N
MW675.16 g/mol
LogP5.34
Rot. Bonds12

About trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 176863744) has the molecular formula C31H33ClF2N6O5S and a molecular weight of 675.16 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
PubChem CID176863744
Molecular FormulaC31H33ClF2N6O5S
Molecular Weight675.16 g/mol
Exact Mass674.19
IUPAC Nametrans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cc2cnc(N[C@@H]3CC[C@@H](C(=O)NCCOC)C3)nc12
InChIInChI=1S/C31H33ClF2N6O5S/c1-4-17-11-19(12-20-15-37-31(39-28(17)20)38-22-6-5-18(13-22)29(41)35-9-10-44-2)26-23(33)7-8-24(27(26)34)40-46(42,43)25-14-21(32)16-36-30(25)45-3/h7-8,11-12,14-16,18,22,40H,4-6,9-10,13H2,1-3H3,(H,35,41)(H,37,38,39)/t18-,22-/m1/s1
InChIKeyWRQPSWJVNQPPLV-XMSQKQJNSA-N
XLogP5.34
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.16
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 176863744) is trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is CCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cc2cnc(N[C@@H]3CC[C@@H](C(=O)NCCOC)C3)nc12.
What is the InChIKey of trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The InChIKey is WRQPSWJVNQPPLV-XMSQKQJNSA-N. The full InChI is InChI=1S/C31H33ClF2N6O5S/c1-4-17-11-19(12-20-15-37-31(39-28(17)20)38-22-6-5-18(13-22)29(41)35-9-10-44-2)26-23(33)7-8-24(27(26)34)40-46(42,43)25-14-21(32)16-36-30(25)45-3/h7-8,11-12,14-16,18,22,40H,4-6,9-10,13H2,1-3H3,(H,35,41)(H,37,38,39)/t18-,22-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 675.16 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 176863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).