[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C24H29F3N8O3 — CID 169141996

IUPAC[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccc5nc(CN6CC(OC(F)F)C6)cn45)n[nH]3)[C@@H]2F)CC1
InChIInChI=1S/C24H29F3N8O3/c1-24(5-6-24)31-23(36)38-17-3-2-15(20(17)25)16-8-18(33-32-16)30-22-28-7-4-19-29-13(10-35(19)22)9-34-11-14(12-34)37-21(26)27/h4,7-8,10,14-15,17,20-21H,2-3,5-6,9,11-12H2,1H3,(H,31,36)(H2,28,30,32,33)/t15-,17-,20-/m0/s1
InChIKeyZKMIBDMLGBTDCS-KNBMTAEXSA-N
MW534.54 g/mol
LogP3.48
Rot. Bonds9

About [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169141996) has the molecular formula C24H29F3N8O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID169141996
Molecular FormulaC24H29F3N8O3
Molecular Weight534.54 g/mol
Exact Mass534.23
IUPAC Name[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccc5nc(CN6CC(OC(F)F)C6)cn45)n[nH]3)[C@@H]2F)CC1
InChIInChI=1S/C24H29F3N8O3/c1-24(5-6-24)31-23(36)38-17-3-2-15(20(17)25)16-8-18(33-32-16)30-22-28-7-4-19-29-13(10-35(19)22)9-34-11-14(12-34)37-21(26)27/h4,7-8,10,14-15,17,20-21H,2-3,5-6,9,11-12H2,1H3,(H,31,36)(H2,28,30,32,33)/t15-,17-,20-/m0/s1
InChIKeyZKMIBDMLGBTDCS-KNBMTAEXSA-N
XLogP3.48
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169141996) is [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccc5nc(CN6CC(OC(F)F)C6)cn45)n[nH]3)[C@@H]2F)CC1.
What is the InChIKey of [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is ZKMIBDMLGBTDCS-KNBMTAEXSA-N. The full InChI is InChI=1S/C24H29F3N8O3/c1-24(5-6-24)31-23(36)38-17-3-2-15(20(17)25)16-8-18(33-32-16)30-22-28-7-4-19-29-13(10-35(19)22)9-34-11-14(12-34)37-21(26)27/h4,7-8,10,14-15,17,20-21H,2-3,5-6,9,11-12H2,1H3,(H,31,36)(H2,28,30,32,33)/t15-,17-,20-/m0/s1.
What are the key properties of [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 534.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-[3-[[2-[[3-(difluoromethoxy)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169141996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).