N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C24H29F2N7O2 — CID 134144233

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1
InChIInChI=1S/C24H29F2N7O2/c1-13(34)20-19(17-9-14(25)11-27-21(17)31-20)23-28-12-18(26)22(32-23)29-15-5-4-6-16(10-15)30-24(35)33-7-2-3-8-33/h9,11-13,15-16,34H,2-8,10H2,1H3,(H,27,31)(H,30,35)(H,28,29,32)/t13?,15-,16+/m0/s1
InChIKeyPZVXIXLLHVNIBO-PXWJKWRZSA-N
MW485.54 g/mol
LogP3.88
Rot. Bonds5

About N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 134144233) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID134144233
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1
InChIInChI=1S/C24H29F2N7O2/c1-13(34)20-19(17-9-14(25)11-27-21(17)31-20)23-28-12-18(26)22(32-23)29-15-5-4-6-16(10-15)30-24(35)33-7-2-3-8-33/h9,11-13,15-16,34H,2-8,10H2,1H3,(H,27,31)(H,30,35)(H,28,29,32)/t13?,15-,16+/m0/s1
InChIKeyPZVXIXLLHVNIBO-PXWJKWRZSA-N
XLogP3.88
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 134144233) is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is CC(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is PZVXIXLLHVNIBO-PXWJKWRZSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-13(34)20-19(17-9-14(25)11-27-21(17)31-20)23-28-12-18(26)22(32-23)29-15-5-4-6-16(10-15)30-24(35)33-7-2-3-8-33/h9,11-13,15-16,34H,2-8,10H2,1H3,(H,27,31)(H,30,35)(H,28,29,32)/t13?,15-,16+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 134144233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).