[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H42FN7O4 — CID 171798540

IUPAC[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(CNc2cc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C30H42FN7O4/c1-18(2)25-16-33-38-27(14-26(35-28(25)38)34-21-7-10-41-11-8-21)32-15-20-12-22-4-5-23(13-20)37(22)30(40)42-24-6-9-36(17-24)29(39)19(3)31/h14,16,18,20-24,32H,3-13,15,17H2,1-2H3,(H,34,35)
InChIKeyRQJWOOJWDVYHFQ-UHFFFAOYSA-N
MW583.71 g/mol
LogP4.32
Rot. Bonds8

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798540) has the molecular formula C30H42FN7O4 and a molecular weight of 583.71 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798540
Molecular FormulaC30H42FN7O4
Molecular Weight583.71 g/mol
Exact Mass583.33
IUPAC Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(CNc2cc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C30H42FN7O4/c1-18(2)25-16-33-38-27(14-26(35-28(25)38)34-21-7-10-41-11-8-21)32-15-20-12-22-4-5-23(13-20)37(22)30(40)42-24-6-9-36(17-24)29(39)19(3)31/h14,16,18,20-24,32H,3-13,15,17H2,1-2H3,(H,34,35)
InChIKeyRQJWOOJWDVYHFQ-UHFFFAOYSA-N
XLogP4.32
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798540) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(CNc2cc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RQJWOOJWDVYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN7O4/c1-18(2)25-16-33-38-27(14-26(35-28(25)38)34-21-7-10-41-11-8-21)32-15-20-12-22-4-5-23(13-20)37(22)30(40)42-24-6-9-36(17-24)29(39)19(3)31/h14,16,18,20-24,32H,3-13,15,17H2,1-2H3,(H,34,35).
What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).