4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C20H20F4N6O3 — CID 126666958

IUPAC4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(N[C@H](CO)c1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12
InChIInChI=1S/C20H20F4N6O3/c21-9-1-2-11(22)10(5-9)13(6-31)28-20(33)16-15-18(25-7-26-19(15)30-29-16)27-12-3-8(17(23)24)4-14(12)32/h1-2,5,7-8,12-14,17,31-32H,3-4,6H2,(H,28,33)(H2,25,26,27,29,30)/t8-,12-,13-,14-/m1/s1
InChIKeyFAHKVZGCNFCHPS-HKSFMPNISA-N
MW468.41 g/mol
LogP1.91
Rot. Bonds7

About 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666958) has the molecular formula C20H20F4N6O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666958
Molecular FormulaC20H20F4N6O3
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(N[C@H](CO)c1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12
InChIInChI=1S/C20H20F4N6O3/c21-9-1-2-11(22)10(5-9)13(6-31)28-20(33)16-15-18(25-7-26-19(15)30-29-16)27-12-3-8(17(23)24)4-14(12)32/h1-2,5,7-8,12-14,17,31-32H,3-4,6H2,(H,28,33)(H2,25,26,27,29,30)/t8-,12-,13-,14-/m1/s1
InChIKeyFAHKVZGCNFCHPS-HKSFMPNISA-N
XLogP1.91
TPSA136.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666958) is 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(N[C@H](CO)c1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12.
What is the InChIKey of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is FAHKVZGCNFCHPS-HKSFMPNISA-N. The full InChI is InChI=1S/C20H20F4N6O3/c21-9-1-2-11(22)10(5-9)13(6-31)28-20(33)16-15-18(25-7-26-19(15)30-29-16)27-12-3-8(17(23)24)4-14(12)32/h1-2,5,7-8,12-14,17,31-32H,3-4,6H2,(H,28,33)(H2,25,26,27,29,30)/t8-,12-,13-,14-/m1/s1.
What are the key properties of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).