N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide

C22H25F2N7O2 — CID 170577010

IUPACN-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)c(N1CC[C@H](C)C1)nn2-c1cc(OC2CC2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H25F2N7O2/c1-12-6-7-30(11-12)20-15-10-25-17(26-13(2)32)8-16(15)31(29-20)18-9-19(33-14-4-5-14)28-21(27-18)22(3,23)24/h8-10,12,14H,4-7,11H2,1-3H3,(H,25,26,32)/t12-/m0/s1
InChIKeyFMMBUJYSLHIMMJ-LBPRGKRZSA-N
MW457.49 g/mol
LogP3.67
Rot. Bonds6

About N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide

N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide (PubChem CID 170577010) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
PubChem CID170577010
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC NameN-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)c(N1CC[C@H](C)C1)nn2-c1cc(OC2CC2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H25F2N7O2/c1-12-6-7-30(11-12)20-15-10-25-17(26-13(2)32)8-16(15)31(29-20)18-9-19(33-14-4-5-14)28-21(27-18)22(3,23)24/h8-10,12,14H,4-7,11H2,1-3H3,(H,25,26,32)/t12-/m0/s1
InChIKeyFMMBUJYSLHIMMJ-LBPRGKRZSA-N
XLogP3.67
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide (CID 170577010) is N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)c(N1CC[C@H](C)C1)nn2-c1cc(OC2CC2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The InChIKey is FMMBUJYSLHIMMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-12-6-7-30(11-12)20-15-10-25-17(26-13(2)32)8-16(15)31(29-20)18-9-19(33-14-4-5-14)28-21(27-18)22(3,23)24/h8-10,12,14H,4-7,11H2,1-3H3,(H,25,26,32)/t12-/m0/s1.
What are the key properties of N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?
N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide has a molecular weight of 457.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170577010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).