N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine

C21H22FN7O — CID 166961654

IUPACN-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
SMILESCOc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C)c1
InChIInChI=1S/C21H22FN7O/c1-28-11-13(7-25-28)14-12-29-18(10-24-21(29)6-19(14)30-2)16-4-3-5-20(26-16)27-17-9-23-8-15(17)22/h3-7,10-12,15,17,23H,8-9H2,1-2H3,(H,26,27)/t15-,17-/m0/s1
InChIKeyWBVTVMHUUOONFL-RDJZCZTQSA-N
MW407.45 g/mol
LogP2.53
Rot. Bonds5

About N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine

N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine (PubChem CID 166961654) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
PubChem CID166961654
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
SMILESCOc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C)c1
InChIInChI=1S/C21H22FN7O/c1-28-11-13(7-25-28)14-12-29-18(10-24-21(29)6-19(14)30-2)16-4-3-5-20(26-16)27-17-9-23-8-15(17)22/h3-7,10-12,15,17,23H,8-9H2,1-2H3,(H,26,27)/t15-,17-/m0/s1
InChIKeyWBVTVMHUUOONFL-RDJZCZTQSA-N
XLogP2.53
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine?
The IUPAC name of N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine (CID 166961654) is N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine is COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C)c1.
What is the InChIKey of N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine?
The InChIKey is WBVTVMHUUOONFL-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-28-11-13(7-25-28)14-12-29-18(10-24-21(29)6-19(14)30-2)16-4-3-5-20(26-16)27-17-9-23-8-15(17)22/h3-7,10-12,15,17,23H,8-9H2,1-2H3,(H,26,27)/t15-,17-/m0/s1.
What are the key properties of N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine?
N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine has a molecular weight of 407.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine is sourced from PubChem (CID 166961654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).