(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C22H29F2N7O — CID 118915822

IUPAC(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1nc2c(c(Nc3cc(C4CCCC4)[nH]n3)n1)C(F)(F)CC2
InChIInChI=1S/C22H29F2N7O/c1-30(2)20(32)16-8-5-11-31(16)21-25-14-9-10-22(23,24)18(14)19(27-21)26-17-12-15(28-29-17)13-6-3-4-7-13/h12-13,16H,3-11H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyMMGZOMJOYNXIJZ-INIZCTEOSA-N
MW445.52 g/mol
LogP3.70
Rot. Bonds5

About (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 118915822) has the molecular formula C22H29F2N7O and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID118915822
Molecular FormulaC22H29F2N7O
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1nc2c(c(Nc3cc(C4CCCC4)[nH]n3)n1)C(F)(F)CC2
InChIInChI=1S/C22H29F2N7O/c1-30(2)20(32)16-8-5-11-31(16)21-25-14-9-10-22(23,24)18(14)19(27-21)26-17-12-15(28-29-17)13-6-3-4-7-13/h12-13,16H,3-11H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyMMGZOMJOYNXIJZ-INIZCTEOSA-N
XLogP3.70
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 118915822) is (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1c1nc2c(c(Nc3cc(C4CCCC4)[nH]n3)n1)C(F)(F)CC2.
What is the InChIKey of (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is MMGZOMJOYNXIJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29F2N7O/c1-30(2)20(32)16-8-5-11-31(16)21-25-14-9-10-22(23,24)18(14)19(27-21)26-17-12-15(28-29-17)13-6-3-4-7-13/h12-13,16H,3-11H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118915822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).