3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C25H38F2N6O — CID 118189358

IUPAC3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)N1CCN([C@H]2CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H](C)C2)CC1
InChIInChI=1S/C25H38F2N6O/c1-15(2)31-6-8-32(9-7-31)19-10-17(5)20(12-19)22-13-21(30-33(22)16(3)4)18-11-23(34-25(26)27)24(28)29-14-18/h11,13-17,19-20,25H,6-10,12H2,1-5H3,(H2,28,29)/t17-,19+,20?/m0/s1
InChIKeyZUMVLAZKXDEBDH-XRRBNZLQSA-N
MW476.62 g/mol
LogP4.62
Rot. Bonds7

About 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 118189358) has the molecular formula C25H38F2N6O and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID118189358
Molecular FormulaC25H38F2N6O
Molecular Weight476.62 g/mol
Exact Mass476.31
IUPAC Name3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)N1CCN([C@H]2CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H](C)C2)CC1
InChIInChI=1S/C25H38F2N6O/c1-15(2)31-6-8-32(9-7-31)19-10-17(5)20(12-19)22-13-21(30-33(22)16(3)4)18-11-23(34-25(26)27)24(28)29-14-18/h11,13-17,19-20,25H,6-10,12H2,1-5H3,(H2,28,29)/t17-,19+,20?/m0/s1
InChIKeyZUMVLAZKXDEBDH-XRRBNZLQSA-N
XLogP4.62
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 118189358) is 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CC(C)N1CCN([C@H]2CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H](C)C2)CC1.
What is the InChIKey of 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is ZUMVLAZKXDEBDH-XRRBNZLQSA-N. The full InChI is InChI=1S/C25H38F2N6O/c1-15(2)31-6-8-32(9-7-31)19-10-17(5)20(12-19)22-13-21(30-33(22)16(3)4)18-11-23(34-25(26)27)24(28)29-14-18/h11,13-17,19-20,25H,6-10,12H2,1-5H3,(H2,28,29)/t17-,19+,20?/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 476.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118189358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).