1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea

C20H21F2N5O4 — CID 118365159

IUPAC1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea
SMILESO=C(Nc1cc2[nH]nc(OCC(F)F)c2c(CO)n1)N[C@@H](c1ccccc1)C1(O)CC1
InChIInChI=1S/C20H21F2N5O4/c21-14(22)10-31-18-16-12(26-27-18)8-15(23-13(16)9-28)24-19(29)25-17(20(30)6-7-20)11-4-2-1-3-5-11/h1-5,8,14,17,28,30H,6-7,9-10H2,(H,26,27)(H2,23,24,25,29)/t17-/m0/s1
InChIKeyHZYZAEKZYPKUTO-KRWDZBQOSA-N
MW433.42 g/mol
LogP2.48
Rot. Bonds8

About 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea

1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea (PubChem CID 118365159) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea
PubChem CID118365159
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea
SMILESO=C(Nc1cc2[nH]nc(OCC(F)F)c2c(CO)n1)N[C@@H](c1ccccc1)C1(O)CC1
InChIInChI=1S/C20H21F2N5O4/c21-14(22)10-31-18-16-12(26-27-18)8-15(23-13(16)9-28)24-19(29)25-17(20(30)6-7-20)11-4-2-1-3-5-11/h1-5,8,14,17,28,30H,6-7,9-10H2,(H,26,27)(H2,23,24,25,29)/t17-/m0/s1
InChIKeyHZYZAEKZYPKUTO-KRWDZBQOSA-N
XLogP2.48
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea (CID 118365159) is 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea is O=C(Nc1cc2[nH]nc(OCC(F)F)c2c(CO)n1)N[C@@H](c1ccccc1)C1(O)CC1.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea?
The InChIKey is HZYZAEKZYPKUTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c21-14(22)10-31-18-16-12(26-27-18)8-15(23-13(16)9-28)24-19(29)25-17(20(30)6-7-20)11-4-2-1-3-5-11/h1-5,8,14,17,28,30H,6-7,9-10H2,(H,26,27)(H2,23,24,25,29)/t17-/m0/s1.
What are the key properties of 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea?
1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea has a molecular weight of 433.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-(1-hydroxycyclopropyl)-phenylmethyl]urea is sourced from PubChem (CID 118365159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).