(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide

C22H17ClF3N7O — CID 59422177

IUPAC(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide
SMILESN#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H17ClF3N7O/c23-12-8-14-15(10-29-18(14)28-9-12)20-31-16-5-2-1-4-13(16)19(33-20)32-17(6-3-7-27)21(34)30-11-22(24,25)26/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33)/t17-/m0/s1
InChIKeyDTUWYHQOWNMNBN-KRWDZBQOSA-N
MW487.87 g/mol
LogP4.59
Rot. Bonds7

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59422177) has the molecular formula C22H17ClF3N7O and a molecular weight of 487.87 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59422177
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide
SMILESN#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H17ClF3N7O/c23-12-8-14-15(10-29-18(14)28-9-12)20-31-16-5-2-1-4-13(16)19(33-20)32-17(6-3-7-27)21(34)30-11-22(24,25)26/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33)/t17-/m0/s1
InChIKeyDTUWYHQOWNMNBN-KRWDZBQOSA-N
XLogP4.59
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide (CID 59422177) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide is N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is DTUWYHQOWNMNBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c23-12-8-14-15(10-29-18(14)28-9-12)20-31-16-5-2-1-4-13(16)19(33-20)32-17(6-3-7-27)21(34)30-11-22(24,25)26/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 487.87 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59422177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).