cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C20H18ClF4N5O2 — CID 59613989

IUPACcis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESC[C@]1(O)CC(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H18ClF4N5O2/c1-19(32)3-11(12(4-19)18(31)29-8-20(23,24)25)15-14(22)7-28-17(30-15)13-6-27-16-10(13)2-9(21)5-26-16/h2,5-7,11-12,32H,3-4,8H2,1H3,(H,26,27)(H,29,31)/t11?,12-,19-/m0/s1
InChIKeyOZQVCQFQVRRCIL-XGEIWLPHSA-N
MW471.84 g/mol
LogP3.74
Rot. Bonds4

About cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 59613989) has the molecular formula C20H18ClF4N5O2 and a molecular weight of 471.84 g/mol. Its IUPAC name is cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID59613989
Molecular FormulaC20H18ClF4N5O2
Molecular Weight471.84 g/mol
Exact Mass471.11
IUPAC Namecis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESC[C@]1(O)CC(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H18ClF4N5O2/c1-19(32)3-11(12(4-19)18(31)29-8-20(23,24)25)15-14(22)7-28-17(30-15)13-6-27-16-10(13)2-9(21)5-26-16/h2,5-7,11-12,32H,3-4,8H2,1H3,(H,26,27)(H,29,31)/t11?,12-,19-/m0/s1
InChIKeyOZQVCQFQVRRCIL-XGEIWLPHSA-N
XLogP3.74
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 59613989) is cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is C[C@]1(O)CC(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is OZQVCQFQVRRCIL-XGEIWLPHSA-N. The full InChI is InChI=1S/C20H18ClF4N5O2/c1-19(32)3-11(12(4-19)18(31)29-8-20(23,24)25)15-14(22)7-28-17(30-15)13-6-27-16-10(13)2-9(21)5-26-16/h2,5-7,11-12,32H,3-4,8H2,1H3,(H,26,27)(H,29,31)/t11?,12-,19-/m0/s1.
What are the key properties of cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 471.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59613989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).