(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide

C20H21ClFN5O — CID 59613985

IUPAC(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
SMILESCCN(C)C(=O)[C@H]1CCCC1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H21ClFN5O/c1-3-27(2)20(28)13-6-4-5-12(13)17-16(22)10-25-19(26-17)15-9-24-18-14(15)7-11(21)8-23-18/h7-10,12-13H,3-6H2,1-2H3,(H,23,24)/t12?,13-/m0/s1
InChIKeyFQOCUKQPMVKNHT-ABLWVSNPSA-N
MW401.87 g/mol
LogP4.17
Rot. Bonds4

About (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide

(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide (PubChem CID 59613985) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
PubChem CID59613985
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
SMILESCCN(C)C(=O)[C@H]1CCCC1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H21ClFN5O/c1-3-27(2)20(28)13-6-4-5-12(13)17-16(22)10-25-19(26-17)15-9-24-18-14(15)7-11(21)8-23-18/h7-10,12-13H,3-6H2,1-2H3,(H,23,24)/t12?,13-/m0/s1
InChIKeyFQOCUKQPMVKNHT-ABLWVSNPSA-N
XLogP4.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide (CID 59613985) is (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide is CCN(C)C(=O)[C@H]1CCCC1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide?
The InChIKey is FQOCUKQPMVKNHT-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-3-27(2)20(28)13-6-4-5-12(13)17-16(22)10-25-19(26-17)15-9-24-18-14(15)7-11(21)8-23-18/h7-10,12-13H,3-6H2,1-2H3,(H,23,24)/t12?,13-/m0/s1.
What are the key properties of (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide?
(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 59613985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).