[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C23H23F2N5O6S — CID 129167077

IUPAC[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ccnc3cc(-c4ccc(OC(F)F)c5ccccc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23F2N5O6S/c24-23(25)36-18-6-5-14(13-3-1-2-4-15(13)18)16-10-20-27-8-7-19(30(20)29-16)28-17-9-12(21(31)22(17)32)11-35-37(26,33)34/h1-8,10,12,17,21-23,28,31-32H,9,11H2,(H2,26,33,34)/t12?,17-,21-,22+/m1/s1
InChIKeyLBNXNYOQGXLRTC-LUBJBLCPSA-N
MW535.53 g/mol
LogP1.89
Rot. Bonds8

About [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 129167077) has the molecular formula C23H23F2N5O6S and a molecular weight of 535.53 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID129167077
Molecular FormulaC23H23F2N5O6S
Molecular Weight535.53 g/mol
Exact Mass535.13
IUPAC Name[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ccnc3cc(-c4ccc(OC(F)F)c5ccccc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23F2N5O6S/c24-23(25)36-18-6-5-14(13-3-1-2-4-15(13)18)16-10-20-27-8-7-19(30(20)29-16)28-17-9-12(21(31)22(17)32)11-35-37(26,33)34/h1-8,10,12,17,21-23,28,31-32H,9,11H2,(H2,26,33,34)/t12?,17-,21-,22+/m1/s1
InChIKeyLBNXNYOQGXLRTC-LUBJBLCPSA-N
XLogP1.89
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 129167077) is [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1C[C@@H](Nc2ccnc3cc(-c4ccc(OC(F)F)c5ccccc45)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is LBNXNYOQGXLRTC-LUBJBLCPSA-N. The full InChI is InChI=1S/C23H23F2N5O6S/c24-23(25)36-18-6-5-14(13-3-1-2-4-15(13)18)16-10-20-27-8-7-19(30(20)29-16)28-17-9-12(21(31)22(17)32)11-35-37(26,33)34/h1-8,10,12,17,21-23,28,31-32H,9,11H2,(H2,26,33,34)/t12?,17-,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 535.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[[2-[4-(difluoromethoxy)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 129167077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).