(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide

C23H32F2N8O — CID 175481905

IUPAC(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCc1cnc(Nc2cnn(C3CCNCC3)c2)nc1N1CCC(C)(NC(=O)[C@@H]2CC2(F)F)CC1
InChIInChI=1S/C23H32F2N8O/c1-15-12-27-21(29-16-13-28-33(14-16)17-3-7-26-8-4-17)30-19(15)32-9-5-22(2,6-10-32)31-20(34)18-11-23(18,24)25/h12-14,17-18,26H,3-11H2,1-2H3,(H,31,34)(H,27,29,30)/t18-/m0/s1
InChIKeyLJWWWXNKFTYAPL-SFHVURJKSA-N
MW474.56 g/mol
LogP2.78
Rot. Bonds6

About (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide

(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 175481905) has the molecular formula C23H32F2N8O and a molecular weight of 474.56 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID175481905
Molecular FormulaC23H32F2N8O
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCc1cnc(Nc2cnn(C3CCNCC3)c2)nc1N1CCC(C)(NC(=O)[C@@H]2CC2(F)F)CC1
InChIInChI=1S/C23H32F2N8O/c1-15-12-27-21(29-16-13-28-33(14-16)17-3-7-26-8-4-17)30-19(15)32-9-5-22(2,6-10-32)31-20(34)18-11-23(18,24)25/h12-14,17-18,26H,3-11H2,1-2H3,(H,31,34)(H,27,29,30)/t18-/m0/s1
InChIKeyLJWWWXNKFTYAPL-SFHVURJKSA-N
XLogP2.78
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 175481905) is (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide is Cc1cnc(Nc2cnn(C3CCNCC3)c2)nc1N1CCC(C)(NC(=O)[C@@H]2CC2(F)F)CC1.
What is the InChIKey of (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is LJWWWXNKFTYAPL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32F2N8O/c1-15-12-27-21(29-16-13-28-33(14-16)17-3-7-26-8-4-17)30-19(15)32-9-5-22(2,6-10-32)31-20(34)18-11-23(18,24)25/h12-14,17-18,26H,3-11H2,1-2H3,(H,31,34)(H,27,29,30)/t18-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175481905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).