2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C23H23F2N7 — CID 138544189

IUPAC2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCNc1nc(N2CC[C@H](C(F)F)C2)cc(-n2ncc3ccc(C4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C23H23F2N7/c1-27-21-29-18(31-7-4-15(11-31)20(24)25)9-19(30-21)32-17-8-16(3-2-14(17)10-28-32)23(13-26)12-22(23)5-6-22/h2-3,8-10,15,20H,4-7,11-12H2,1H3,(H,27,29,30)/t15-,23?/m0/s1
InChIKeyGHSITXUBGICRGR-NGMICRHFSA-N
MW435.48 g/mol
LogP3.89
Rot. Bonds5

About 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138544189) has the molecular formula C23H23F2N7 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID138544189
Molecular FormulaC23H23F2N7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCNc1nc(N2CC[C@H](C(F)F)C2)cc(-n2ncc3ccc(C4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C23H23F2N7/c1-27-21-29-18(31-7-4-15(11-31)20(24)25)9-19(30-21)32-17-8-16(3-2-14(17)10-28-32)23(13-26)12-22(23)5-6-22/h2-3,8-10,15,20H,4-7,11-12H2,1H3,(H,27,29,30)/t15-,23?/m0/s1
InChIKeyGHSITXUBGICRGR-NGMICRHFSA-N
XLogP3.89
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138544189) is 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is CNc1nc(N2CC[C@H](C(F)F)C2)cc(-n2ncc3ccc(C4(C#N)CC45CC5)cc32)n1.
What is the InChIKey of 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is GHSITXUBGICRGR-NGMICRHFSA-N. The full InChI is InChI=1S/C23H23F2N7/c1-27-21-29-18(31-7-4-15(11-31)20(24)25)9-19(30-21)32-17-8-16(3-2-14(17)10-28-32)23(13-26)12-22(23)5-6-22/h2-3,8-10,15,20H,4-7,11-12H2,1H3,(H,27,29,30)/t15-,23?/m0/s1.
What are the key properties of 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 435.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138544189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).