N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine

C28H34F2N10O2 — CID 164558506

IUPACN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
SMILESCOCCN1CC[C@H](n2nc(Nc3nc4ncc(Oc5cnn6ccncc56)c(C(F)F)c4n3C)cc2C(C)(C)C)C1
InChIInChI=1S/C28H34F2N10O2/c1-28(2,3)21-12-22(36-40(21)17-6-8-38(16-17)10-11-41-5)34-27-35-26-24(37(27)4)23(25(29)30)20(14-32-26)42-19-15-33-39-9-7-31-13-18(19)39/h7,9,12-15,17,25H,6,8,10-11,16H2,1-5H3,(H,32,34,35,36)/t17-/m0/s1
InChIKeySHFVXSWQPZRDDU-KRWDZBQOSA-N
MW580.64 g/mol
LogP4.87
Rot. Bonds9

About N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine

N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine (PubChem CID 164558506) has the molecular formula C28H34F2N10O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
PubChem CID164558506
Molecular FormulaC28H34F2N10O2
Molecular Weight580.64 g/mol
Exact Mass580.28
IUPAC NameN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
SMILESCOCCN1CC[C@H](n2nc(Nc3nc4ncc(Oc5cnn6ccncc56)c(C(F)F)c4n3C)cc2C(C)(C)C)C1
InChIInChI=1S/C28H34F2N10O2/c1-28(2,3)21-12-22(36-40(21)17-6-8-38(16-17)10-11-41-5)34-27-35-26-24(37(27)4)23(25(29)30)20(14-32-26)42-19-15-33-39-9-7-31-13-18(19)39/h7,9,12-15,17,25H,6,8,10-11,16H2,1-5H3,(H,32,34,35,36)/t17-/m0/s1
InChIKeySHFVXSWQPZRDDU-KRWDZBQOSA-N
XLogP4.87
TPSA112.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine (CID 164558506) is N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine is COCCN1CC[C@H](n2nc(Nc3nc4ncc(Oc5cnn6ccncc56)c(C(F)F)c4n3C)cc2C(C)(C)C)C1.
What is the InChIKey of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine?
The InChIKey is SHFVXSWQPZRDDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-28(2,3)21-12-22(36-40(21)17-6-8-38(16-17)10-11-41-5)34-27-35-26-24(37(27)4)23(25(29)30)20(14-32-26)42-19-15-33-39-9-7-31-13-18(19)39/h7,9,12-15,17,25H,6,8,10-11,16H2,1-5H3,(H,32,34,35,36)/t17-/m0/s1.
What are the key properties of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine?
N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine has a molecular weight of 580.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).